GENERAL INFO

Title: 000299533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.99476924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9296 4.5377 2.8171 5.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2558 -142.0730 -141.8391 -21.7046 9.3091 0.8234

JOB |

Energies

Energy Value Units
SCF Done: -1226.99484659 Eh
Zero-point correction 0.281356 Eh
Thermal correction to Energy 0.303953 Eh
Thermal correction to Enthalpy 0.304897 Eh
Thermal correction to Gibbs Free Energy 0.226965 Eh
Sum of electronic and zero-point Energies -1226.713491 Eh
Sum of electronic and thermal Energies -1226.690894 Eh
Sum of electronic and thermal Enthalpies -1226.689949 Eh
Sum of electronic and thermal Free Energies -1226.767882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9474 3.4260 2.2213 5.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4476 -127.8512 -138.9537 -6.0655 9.9214 -7.2114

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